methyl 3-chloro-4-fluoro-N-(trimethylsilylmethyl)benzenecarboximidothioate

C12H17ClFNSSi — CID 71014894

IUPACmethyl 3-chloro-4-fluoro-N-(trimethylsilylmethyl)benzenecarboximidothioate
SMILESCSC(=NC[Si](C)(C)C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFNSSi/c1-16-12(15-8-17(2,3)4)9-5-6-11(14)10(13)7-9/h5-7H,8H2,1-4H3
InChIKeyDSKBLRVGLKPKBV-UHFFFAOYSA-N
MW289.88 g/mol
LogP4.47
Rot. Bonds3

About methyl 3-chloro-4-fluoro-N-(trimethylsilylmethyl)benzenecarboximidothioate

methyl 3-chloro-4-fluoro-N-(trimethylsilylmethyl)benzenecarboximidothioate (PubChem CID 71014894) has the molecular formula C12H17ClFNSSi and a molecular weight of 289.88 g/mol. Its IUPAC name is methyl 3-chloro-4-fluoro-N-(trimethylsilylmethyl)benzenecarboximidothioate.

Molecular Properties

Compound Namemethyl 3-chloro-4-fluoro-N-(trimethylsilylmethyl)benzenecarboximidothioate
PubChem CID71014894
Molecular FormulaC12H17ClFNSSi
Molecular Weight289.88 g/mol
Exact Mass289.05
IUPAC Namemethyl 3-chloro-4-fluoro-N-(trimethylsilylmethyl)benzenecarboximidothioate
SMILESCSC(=NC[Si](C)(C)C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFNSSi/c1-16-12(15-8-17(2,3)4)9-5-6-11(14)10(13)7-9/h5-7H,8H2,1-4H3
InChIKeyDSKBLRVGLKPKBV-UHFFFAOYSA-N
XLogP4.47
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.88
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Thiazole, 4,5-dihydro-2-(3-chlorophenyl)-
CID 206353
(E)-1-(3-chloro-2-fluorophenyl)-N-(trimethylsilylmethyl)methanimine
CID 58398999
[1-(3-chloro-2-fluoro-phenyl)-meth-(E)-ylidene]-trimethylsilanylmethyl-amine
CID 67336427
methyl (1Z)-3-chloro-4-fluoro-N-(trimethylsilylmethyl)benzenecarboximidothioate
CID 140638810
Methyl 3-chloro-4-fluorobenzenecarboximidothioate
CID 10750687
2-(3-Chlorophenyl)-3-methyl-4,5-dihydro-1,3-thiazol-3-ium
CID 13425526
Methyl 5-chloro-2-fluorobenzenecarboximidothioate
CID 116827918
methyl 3-chloro-4-fluoro-N-methylbenzenecarboximidothioate
CID 116828024
methyl 5-chloro-2-fluoro-N-methylbenzenecarboximidothioate
CID 116828025
methyl 2-chloro-5-fluoro-N,4-dimethylbenzenecarboximidothioate
CID 116828073
methyl 4-chloro-N-methylbenzenecarboximidothioate
CID 12382374
ethyl 2-chloro-N-ethyl-6-trimethylsilylbenzenecarboximidothioate
CID 18630346

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-fluoro-N-(trimethylsilylmethyl)benzenecarboximidothioate?
The IUPAC name of methyl 3-chloro-4-fluoro-N-(trimethylsilylmethyl)benzenecarboximidothioate (CID 71014894) is methyl 3-chloro-4-fluoro-N-(trimethylsilylmethyl)benzenecarboximidothioate.
What is the SMILES notation for methyl 3-chloro-4-fluoro-N-(trimethylsilylmethyl)benzenecarboximidothioate?
The canonical SMILES for methyl 3-chloro-4-fluoro-N-(trimethylsilylmethyl)benzenecarboximidothioate is CSC(=NC[Si](C)(C)C)c1ccc(F)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-fluoro-N-(trimethylsilylmethyl)benzenecarboximidothioate?
The InChIKey is DSKBLRVGLKPKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNSSi/c1-16-12(15-8-17(2,3)4)9-5-6-11(14)10(13)7-9/h5-7H,8H2,1-4H3.
What are the key properties of methyl 3-chloro-4-fluoro-N-(trimethylsilylmethyl)benzenecarboximidothioate?
methyl 3-chloro-4-fluoro-N-(trimethylsilylmethyl)benzenecarboximidothioate has a molecular weight of 289.88 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-fluoro-N-(trimethylsilylmethyl)benzenecarboximidothioate is sourced from PubChem (CID 71014894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).